FMO DATABASE

FMODB ID: 98712

Calculation Name: 1V3Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 1V3Y

Chain ID: A

ChEMBL ID:

UniProt ID: P43522

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1848373.120932
FMO2-HF: Nuclear repulsion	1779815.237257
FMO2-HF: Total energy	-68557.883675
FMO2-MP2: Total energy	-68759.208363

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.76	-23.217	16.975	-8.36	-11.158	-0.091

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.087 / q_NPA : -0.049

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.019	-0.016	3.831	1.529	2.560	-0.009	-0.430	-0.592	0.002
4	A	4	PRO	0	-0.021	-0.026	6.792	0.186	0.186	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.027	0.012	10.062	-0.205	-0.205	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.818	0.911	12.607	0.695	0.695	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.068	0.044	15.810	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.019	-0.031	18.960	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	0.006	22.465	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.792	-0.887	18.205	-0.358	-0.358	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.010	-0.011	21.480	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.080	-0.032	17.510	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.012	-0.011	18.042	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.790	0.882	21.323	0.271	0.271	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.892	0.967	21.770	0.381	0.381	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.910	0.967	24.024	0.315	0.315	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.038	-0.010	20.259	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.905	0.940	21.423	0.404	0.404	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.037	0.004	21.013	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.032	-0.007	17.389	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.939	-0.962	20.218	-0.351	-0.351	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.861	-0.908	18.022	-0.549	-0.549	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.016	-0.016	16.355	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.053	-0.027	14.860	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.012	0.001	11.486	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.026	0.003	10.287	-0.320	-0.320	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.982	0.996	9.187	0.644	0.644	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.864	0.905	3.038	2.091	2.606	0.041	-0.151	-0.404	0.002
29	A	29	LEU	0	0.024	0.033	5.636	-0.969	-0.969	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.028	-0.009	7.560	-0.466	-0.466	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.861	-0.924	4.089	-1.809	-1.665	-0.001	-0.013	-0.131	0.000
32	A	32	ASP	-1	-0.814	-0.901	2.574	-17.143	-14.207	2.541	-2.226	-3.250	-0.026
33	A	33	MET	0	-0.099	-0.030	4.165	0.728	0.736	-0.001	-0.011	0.004	0.000
34	A	34	LEU	0	0.004	-0.010	7.548	0.514	0.514	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.878	-0.928	2.080	-13.570	-15.661	14.404	-5.529	-6.785	-0.069
36	A	36	THR	0	0.030	-0.004	5.791	1.024	1.024	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.075	-0.016	6.965	0.766	0.766	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.019	-0.012	8.547	0.438	0.438	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.915	-0.954	6.164	1.097	1.097	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.002	-0.001	8.801	0.278	0.278	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.786	0.889	11.224	0.328	0.328	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.009	0.024	13.151	0.065	0.065	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.026	-0.027	14.660	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.033	-0.004	15.420	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.023	0.002	10.258	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.075	0.037	13.903	-0.091	-0.091	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.006	0.000	13.217	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.010	-0.019	14.142	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.040	0.011	14.441	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.025	0.036	9.004	0.057	0.057	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.046	-0.018	11.839	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.020	0.017	10.680	0.109	0.109	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.012	-0.005	15.055	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.003	-0.017	14.720	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.813	0.874	17.853	0.404	0.404	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.040	0.016	12.540	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.018	-0.003	14.694	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.011	0.023	10.647	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.020	-0.005	13.911	0.069	0.069	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.048	-0.017	13.917	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.856	-0.911	16.823	-0.231	-0.231	0.000	0.000	0.000	0.000
62	A	74	LEU	0	0.026	-0.002	10.919	0.010	0.010	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.947	0.976	8.343	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.931	-0.972	12.089	0.129	0.129	0.000	0.000	0.000	0.000
65	A	77	LEU	0	-0.037	-0.015	14.757	0.026	0.026	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.061	-0.005	14.279	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	79	ARG	1	0.921	0.946	17.378	0.264	0.264	0.000	0.000	0.000	0.000
68	A	80	ARG	1	0.886	0.927	18.631	0.307	0.307	0.000	0.000	0.000	0.000
69	A	81	VAL	0	0.045	0.031	12.353	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	82	TYR	0	-0.041	-0.016	15.767	0.060	0.060	0.000	0.000	0.000	0.000
71	A	83	VAL	0	0.059	0.029	11.937	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.033	-0.015	14.914	0.103	0.103	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.039	0.023	17.285	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	86	ASN	0	-0.060	-0.054	18.935	0.041	0.041	0.000	0.000	0.000	0.000
75	A	87	PRO	0	-0.001	0.003	20.873	0.040	0.040	0.000	0.000	0.000	0.000
76	A	88	VAL	0	-0.004	-0.002	23.779	0.014	0.014	0.000	0.000	0.000	0.000
77	A	89	ILE	0	-0.016	-0.014	27.145	0.005	0.005	0.000	0.000	0.000	0.000
78	A	90	THR	0	-0.020	-0.010	29.379	0.016	0.016	0.000	0.000	0.000	0.000
79	A	91	TYR	0	-0.088	-0.059	32.282	0.017	0.017	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.958	0.974	31.485	0.206	0.206	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.813	-0.865	34.370	-0.142	-0.142	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.070	0.033	35.519	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.055	-0.041	35.726	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	96	VAL	0	0.037	0.024	33.552	0.010	0.010	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.959	-0.977	33.436	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	98	GLY	0	-0.003	-0.015	30.862	0.005	0.005	0.000	0.000	0.000	0.000
87	A	99	THR	0	0.018	0.014	26.739	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.784	-0.853	24.799	-0.310	-0.310	0.000	0.000	0.000	0.000
89	A	101	GLY	0	0.097	0.045	22.958	0.030	0.030	0.000	0.000	0.000	0.000
90	A	102	OCS	-1	-0.886	-0.939	19.394	-0.494	-0.494	0.000	0.000	0.000	0.000
91	A	103	LEU	0	0.060	0.035	13.298	0.046	0.046	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.008	0.002	17.101	0.012	0.012	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.092	-0.046	18.659	0.042	0.042	0.000	0.000	0.000	0.000
94	A	106	PRO	0	0.030	0.022	18.424	0.010	0.010	0.000	0.000	0.000	0.000
95	A	107	GLY	0	0.032	0.008	20.437	0.026	0.026	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.044	-0.005	23.187	0.013	0.013	0.000	0.000	0.000	0.000
97	A	109	TYR	0	0.017	-0.003	21.638	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	110	SER	0	-0.044	-0.022	27.000	0.017	0.017	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.905	-0.960	29.309	-0.124	-0.124	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.857	-0.926	31.745	-0.113	-0.113	0.000	0.000	0.000	0.000
101	A	113	VAL	0	-0.021	-0.015	28.659	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	PRO	0	-0.001	0.015	31.727	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.730	0.827	26.088	0.273	0.273	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.040	-0.016	31.560	0.015	0.015	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.945	-0.949	31.325	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	118	ARG	1	0.946	0.952	31.744	0.165	0.165	0.000	0.000	0.000	0.000
107	A	119	ILE	0	-0.045	-0.026	26.286	0.003	0.003	0.000	0.000	0.000	0.000
108	A	120	ARG	1	0.875	0.937	29.882	0.212	0.212	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.005	-0.007	24.299	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.927	-0.963	26.842	-0.267	-0.267	0.000	0.000	0.000	0.000
111	A	123	TYR	0	-0.016	-0.016	19.983	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	124	GLN	0	-0.004	0.009	20.746	0.036	0.036	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.761	-0.867	17.608	-0.574	-0.574	0.000	0.000	0.000	0.000
114	A	126	GLU	-1	-0.877	-0.970	12.522	-0.769	-0.769	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.994	-0.995	15.033	-0.520	-0.520	0.000	0.000	0.000	0.000
116	A	128	GLY	0	-0.007	0.001	17.297	0.050	0.050	0.000	0.000	0.000	0.000
117	A	129	ARG	1	0.837	0.910	18.208	0.500	0.500	0.000	0.000	0.000	0.000
118	A	130	GLY	0	0.029	0.020	22.066	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.862	0.923	22.133	0.356	0.356	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.053	0.026	24.936	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	133	LEU	0	-0.044	-0.011	22.846	0.006	0.006	0.000	0.000	0.000	0.000
122	A	134	GLU	-1	-0.858	-0.926	26.858	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	135	LEU	0	-0.056	-0.017	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.888	-0.954	28.311	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.025	0.015	28.755	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	138	TYR	0	0.008	-0.010	21.437	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	139	MET	0	0.071	0.031	19.967	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	140	ALA	0	0.034	0.026	24.061	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.822	0.922	25.475	0.215	0.215	0.000	0.000	0.000	0.000
130	A	142	VAL	0	0.016	0.004	19.536	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	143	PHE	0	0.053	0.012	20.486	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	144	GLN	0	-0.078	-0.047	22.737	0.000	0.000	0.000	0.000	0.000	0.000
133	A	145	HIS	1	0.793	0.878	20.801	0.410	0.410	0.000	0.000	0.000	0.000
134	A	146	GLU	-1	-0.850	-0.934	17.463	-0.693	-0.693	0.000	0.000	0.000	0.000
135	A	147	ILE	0	-0.017	-0.018	20.364	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.729	-0.830	22.703	-0.303	-0.303	0.000	0.000	0.000	0.000
137	A	149	HIS	0	0.035	0.017	18.953	0.031	0.031	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.076	-0.020	18.337	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.886	-0.929	21.890	-0.349	-0.349	0.000	0.000	0.000	0.000
140	A	152	GLY	0	-0.004	0.024	23.863	0.033	0.033	0.000	0.000	0.000	0.000
141	A	153	ILE	0	-0.055	-0.021	24.975	0.037	0.037	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.048	0.021	22.530	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.033	0.005	24.053	0.024	0.024	0.000	0.000	0.000	0.000
144	A	156	PHE	0	0.041	0.021	26.678	0.017	0.017	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.839	-0.920	28.761	-0.222	-0.222	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.760	0.860	28.816	0.268	0.268	0.000	0.000	0.000	0.000
147	A	159	LEU	0	-0.023	0.010	31.879	0.009	0.009	0.000	0.000	0.000	0.000
148	A	160	PRO	0	0.013	0.000	34.357	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	LYS	1	0.959	0.980	37.735	0.103	0.103	0.000	0.000	0.000	0.000
150	A	162	PRO	0	0.041	0.012	38.776	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.919	0.961	36.289	0.122	0.122	0.000	0.000	0.000	0.000
152	A	164	ARG	1	0.944	0.987	33.338	0.153	0.153	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.937	-0.978	34.786	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.020	0.013	36.959	0.004	0.004	0.000	0.000	0.000	0.000
155	A	167	PHE	0	-0.005	0.002	27.450	0.004	0.004	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.001	-0.013	30.954	0.001	0.001	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.926	-0.955	33.342	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.041	-0.025	34.156	0.008	0.008	0.000	0.000	0.000	0.000
159	A	171	ASN	0	-0.012	-0.004	29.419	0.013	0.013	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.943	0.981	30.346	0.059	0.059	0.000	0.000	0.000	0.000
161	A	173	ALA	0	-0.017	-0.011	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.791	-0.902	25.499	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.013	-0.003	26.422	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	176	VAL	0	-0.010	-0.013	27.158	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	177	ARG	1	0.884	0.939	21.596	0.031	0.031	0.000	0.000	0.000	0.000
166	A	178	PHE	0	0.024	0.005	22.656	0.000	0.000	0.000	0.000	0.000	0.000
167	A	179	GLN	0	0.002	-0.006	22.928	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	LYS	1	0.814	0.919	24.656	0.057	0.057	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.945	-0.963	18.628	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	182	ALA	0	-0.071	-0.022	19.797	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)